NA

ID: ALA4847144

PubChem CID: 152727536

Max Phase: Preclinical

Molecular Formula: C14H8O5S

Molecular Weight: 288.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc2cc(-c3cccs3)c(O)cc2oc1=O

Standard InChI:  InChI=1S/C14H8O5S/c15-10-6-11-7(4-8(10)12-2-1-3-20-12)5-9(13(16)17)14(18)19-11/h1-6,15H,(H,16,17)

Standard InChI Key:  ZWXRCOYMKLCVFG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   37.8907  -17.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8895  -18.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5976  -18.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5958  -17.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3044  -17.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3032  -18.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0094  -18.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.7213  -18.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7225  -17.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0118  -17.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4279  -18.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.1815  -18.8178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.4312  -17.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1379  -17.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.4332  -16.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.1828  -17.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0972  -16.3699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   36.2978  -16.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8894  -16.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4364  -17.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  8 11  2  0
  2 12  1  0
 13 14  1  0
 13 15  2  0
  9 13  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
  1 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4847144

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 288.28

Molecular Weight (Monoisotopic): 288.0092

AlogP: 2.93

#Rotatable Bonds: 2

Polar Surface Area: 87.74

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.02

CX Basic pKa: ┄

CX LogP: 2.49

CX LogD: -1.47

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.71

Np Likeness Score: -0.43

References

1. Wei L, Hou T, Li J, Zhang X, Zhou H, Wang Z, Cheng J, Xiang K, Wang J, Zhao Y, Liang X..  (2021)  Structure-Activity Relationship Studies of Coumarin-like Diacid Derivatives as Human G Protein-Coupled Receptor-35 (hGPR35) Agonists and a Consequent New Design Principle.,  64  (5.0): [PMID:33630609] [10.1021/acs.jmedchem.0c01624]

Source

Source(1):

• Scientific Literature